Identification

PhytoHub ID
PHUB000914
Name
Cafestol (2-hydroxy-)
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
332.44
Monoisotopic Mass
332.198759382
Chemical Formula
C20H28O4
IUPAC Name
Not Available
InChI Key
XKTUWCSUXHKDDV-BMCYQSCNSA-N
InChI Identifier
InChI=1S/C20H28O4/c1-18-9-15(22)17-13(5-7-24-17)14(18)4-6-19-8-12(2-3-16(18)19)20(23,10-19)11-21/h5,7,12,14-16,21-23H,2-4,6,8-11H2,1H3/t12?,14?,15?,16?,18-,19+,20+/m1/s1
SMILES
C[[email protected]@]12CC(O)C3=C(C=CO3)C1CC[[email protected]@]13C[[email protected]](CCC21)[[email protected]@](O)(CO)C3
Structure

Calculated Properties

Solubility (ALOGPS)
7.28e-02 g/l
LogS (ALOGPS)
-3.66
LogP (ALOGPS)
1.87
Hydrogen Acceptors
Not Available
Hydrogen Donors
Not Available
Rotatable Bond Count
Not Available
Polar Surface Area
Not Available
Refractivity
Not Available
Polarizability
Not Available
Formal Charge
Not Available
Physiological Charge
Not Available
pKa (strongest basic)
Not Available
pKa (strongest acidic)
Not Available
Number of Rings
Not Available
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Precursor Taxonomy

PrecursorFamilyClassSub-class
CafestolTerpenoidsDiterpenoidsNot AvailableShow Precursor

Spectra

No spectra information available

Food Sources

PrecursorFood SourceFood Source Group
CafestolArabica coffeeCoffee and coffee products PublicationsShow
CafestolArabica coffee oilCoffee and coffee products PublicationsShow
CafestolCoffeeCoffee and coffee products PublicationsShow
CafestolRobusta coffeeCoffee and coffee products PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Cafestol Cafestol (2-hydroxy-)mousebileunknownC20H28O4332.198759382 Publications
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